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CAS No. : | 15785-54-3 | MDL No. : | MFCD06203146 |
Formula : | C8H7NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AEDVAGWYAKIOIM-UHFFFAOYSA-N |
M.W : | 213.14 | Pubchem ID : | 15527939 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.74 |
TPSA : | 112.58 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 0.72 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.01 |
Log Po/w (MLOGP) : | -0.24 |
Log Po/w (SILICOS-IT) : | -1.34 |
Consensus Log Po/w : | 0.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.43 mg/ml ; 0.00671 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.42 |
Solubility : | 0.081 mg/ml ; 0.00038 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.71 |
Solubility : | 41.4 mg/ml ; 0.194 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With nitric acid In acetic acid at 20℃; for 0.5 h; | To a solution of vanillic acid (20 g, 119 mmol) in acetic acid (200 mL) was added 60percent nitric acid (9.7 mL, 126.4 mmol) dropwise. The reaction mixture was stirred at room temperature for 0.5 h, and then poured into ice-water. The resulting precipitate was filtered off, washed with water, and dried under vacuum to give the product as a yellow powder. The yield was 11.28 g (44percent), mp: 216-219°C (216°C)2. |
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